REMARK Name = BDB012519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.205 0.351 -0.624 0.00 0.00 +0.056 A ATOM 2 N LIG 1 1.214 0.423 0.355 0.00 0.00 -0.344 N ATOM 3 C LIG 1 1.400 0.372 1.789 0.00 0.00 +0.149 C ATOM 4 C LIG 1 0.023 0.583 -0.275 0.00 0.00 +0.057 A ATOM 5 C LIG 1 -1.397 0.693 0.121 0.00 0.00 +0.159 C ATOM 6 N LIG 1 -2.029 0.867 -1.236 0.00 0.00 -0.253 N ATOM 7 C LIG 1 -1.050 0.830 -2.277 0.00 0.00 +0.254 C ATOM 8 O LIG 1 -1.177 0.949 -3.484 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.214 0.649 -1.618 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.581 0.517 -1.865 0.00 0.00 +0.041 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.396 1.109 -1.412 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -4.227 1.364 -0.381 0.00 0.00 +0.112 A ATOM 13 N LIG 1 -5.583 1.610 -0.541 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.383 1.878 0.646 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.202 1.623 -1.793 0.00 0.00 +0.270 A ATOM 16 O LIG 1 -7.397 1.857 -1.959 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 -5.296 1.322 -2.944 0.00 0.00 +0.107 A ATOM 18 CL LIG 1 -5.977 1.272 -4.526 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 -3.993 1.084 -2.740 0.00 0.00 +0.050 A ENDBRANCH 6 11 BRANCH 5 20 ATOM 20 C LIG 1 -1.883 -0.531 0.880 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -2.179 -0.430 2.251 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.612 -1.546 2.971 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.749 -2.775 2.330 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.281 -4.147 3.219 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.454 -2.898 0.975 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.020 -1.783 0.254 0.00 0.00 +0.007 A ENDBRANCH 5 20 BRANCH 1 30 ATOM 27 C LIG 1 6.295 -0.132 0.081 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.490 -1.089 0.556 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.174 -0.931 0.314 0.00 0.00 +0.230 A ATOM 30 C LIG 1 3.632 0.155 -0.358 0.00 0.00 +0.078 A ATOM 31 C LIG 1 4.569 1.068 -0.803 0.00 0.00 +0.131 A ATOM 32 N LIG 1 5.897 0.956 -0.596 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.465 0.677 -0.217 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.633 -0.326 0.348 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.299 -1.904 0.769 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.951 -3.040 1.327 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 5